REMARK Name = BDB060222 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.424 -1.077 1.058 0.00 0.00 +0.187 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 1.512 -1.297 -0.489 0.00 0.00 +0.234 C ATOM 3 N LIG 1 0.732 -0.535 0.345 0.00 0.00 -0.300 N ATOM 4 H LIG 1 0.865 0.477 0.382 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 1.410 -2.520 -0.564 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 2.489 -0.488 -1.367 0.00 0.00 +0.159 C BRANCH 6 8 ATOM 7 C LIG 1 4.745 -1.277 -0.710 0.00 0.00 +0.234 C ATOM 8 N LIG 1 3.673 -1.325 -1.569 0.00 0.00 -0.302 N ATOM 9 H LIG 1 3.511 -2.192 -2.075 0.00 0.00 +0.150 HD ATOM 10 O LIG 1 4.840 -0.463 0.212 0.00 0.00 -0.274 OA BRANCH 7 13 ATOM 11 C LIG 1 7.841 -0.988 -0.565 0.00 0.00 +0.237 C ATOM 12 N LIG 1 7.000 -2.005 -0.177 0.00 0.00 -0.286 N ATOM 13 C LIG 1 5.828 -2.345 -0.979 0.00 0.00 +0.165 C ATOM 14 C LIG 1 5.397 -3.712 -0.461 0.00 0.00 +0.070 C ATOM 15 C LIG 1 5.800 -3.661 1.007 0.00 0.00 +0.186 C ATOM 16 F LIG 1 5.995 -4.911 1.481 0.00 0.00 -0.244 F ATOM 17 C LIG 1 7.102 -2.871 0.993 0.00 0.00 +0.145 C ATOM 18 O LIG 1 7.744 -0.468 -1.679 0.00 0.00 -0.274 OA BRANCH 11 19 ATOM 19 C LIG 1 8.808 -0.433 0.489 0.00 0.00 +0.170 C BRANCH 19 21 ATOM 20 C LIG 1 11.131 0.426 0.431 0.00 0.00 +0.234 C ATOM 21 N LIG 1 9.909 0.257 -0.172 0.00 0.00 -0.302 N ATOM 22 H LIG 1 9.665 0.843 -0.967 0.00 0.00 +0.150 HD ATOM 23 O LIG 1 11.412 -0.109 1.504 0.00 0.00 -0.274 OA BRANCH 20 24 ATOM 24 C LIG 1 12.118 1.357 -0.309 0.00 0.00 +0.159 C BRANCH 24 27 ATOM 25 C LIG 1 15.372 2.408 1.348 0.00 0.00 +0.109 C ATOM 26 C LIG 1 14.214 2.487 0.389 0.00 0.00 +0.211 C ATOM 27 N LIG 1 13.350 1.425 0.471 0.00 0.00 -0.304 N ATOM 28 H LIG 1 13.398 0.806 1.274 0.00 0.00 +0.149 HD ATOM 29 O LIG 1 14.063 3.431 -0.380 0.00 0.00 -0.276 OA ENDBRANCH 24 27 BRANCH 24 30 ATOM 30 C LIG 1 12.362 0.959 -1.774 0.00 0.00 +0.034 C BRANCH 30 31 ATOM 31 C LIG 1 12.734 -0.515 -2.052 0.00 0.00 -0.015 C ATOM 32 C LIG 1 12.844 -0.730 -3.565 0.00 0.00 +0.007 C ATOM 33 C LIG 1 14.034 -0.956 -1.383 0.00 0.00 +0.007 C ENDBRANCH 30 31 ENDBRANCH 24 30 ENDBRANCH 20 24 ENDBRANCH 19 21 BRANCH 19 34 ATOM 34 C LIG 1 8.036 0.476 1.450 0.00 0.00 +0.152 C BRANCH 34 35 ATOM 35 C LIG 1 7.564 1.737 0.775 0.00 0.00 +0.307 C ATOM 36 O LIG 1 8.288 2.705 0.596 0.00 0.00 -0.251 OA BRANCH 35 37 ATOM 37 O LIG 1 6.284 1.720 0.357 0.00 0.00 -0.481 OA ATOM 38 H LIG 1 5.774 0.882 0.474 0.00 0.00 +0.295 HD ENDBRANCH 35 37 ENDBRANCH 34 35 ENDBRANCH 19 34 ENDBRANCH 11 19 ENDBRANCH 7 13 ENDBRANCH 6 8 BRANCH 6 39 ATOM 39 C LIG 1 1.895 -0.100 -2.736 0.00 0.00 +0.043 C BRANCH 39 40 ATOM 40 C LIG 1 0.430 0.344 -2.773 0.00 0.00 +0.123 C BRANCH 40 41 ATOM 41 C LIG 1 0.119 1.464 -1.823 0.00 0.00 +0.305 C ATOM 42 O LIG 1 0.924 2.058 -1.126 0.00 0.00 -0.251 OA BRANCH 41 43 ATOM 43 O LIG 1 -1.205 1.677 -1.702 0.00 0.00 -0.481 OA ATOM 44 H LIG 1 -1.292 2.188 -0.860 0.00 0.00 +0.295 HD ENDBRANCH 41 43 ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 6 39 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 45 ATOM 45 C LIG 1 -1.399 0.086 1.345 0.00 0.00 +0.236 C ATOM 46 N LIG 1 -2.586 -0.286 1.941 0.00 0.00 -0.305 N ATOM 47 H LIG 1 -2.565 -1.185 2.426 0.00 0.00 +0.149 HD ATOM 48 O LIG 1 -1.166 1.250 1.012 0.00 0.00 -0.274 OA BRANCH 46 49 ATOM 49 C LIG 1 -3.490 0.733 2.463 0.00 0.00 +0.200 C BRANCH 49 50 ATOM 50 C LIG 1 -4.367 1.405 1.397 0.00 0.00 +0.231 C ATOM 51 N LIG 1 -4.301 0.832 0.142 0.00 0.00 -0.303 N ATOM 52 H LIG 1 -3.901 -0.097 0.128 0.00 0.00 +0.149 HD ATOM 53 O LIG 1 -5.125 2.336 1.662 0.00 0.00 -0.274 OA BRANCH 51 54 ATOM 54 C LIG 1 -5.237 1.202 -0.916 0.00 0.00 +0.159 C BRANCH 54 55 ATOM 55 C LIG 1 -6.550 0.415 -0.708 0.00 0.00 +0.234 C ATOM 56 N LIG 1 -7.239 0.805 0.421 0.00 0.00 -0.302 N ATOM 57 H LIG 1 -6.928 1.655 0.888 0.00 0.00 +0.150 HD ATOM 58 O LIG 1 -6.923 -0.506 -1.431 0.00 0.00 -0.274 OA BRANCH 56 59 ATOM 59 C LIG 1 -8.565 0.294 0.735 0.00 0.00 +0.163 C BRANCH 59 60 ATOM 60 C LIG 1 -9.607 1.208 0.060 0.00 0.00 +0.234 C ATOM 61 N LIG 1 -10.842 0.624 -0.141 0.00 0.00 -0.302 N ATOM 62 H LIG 1 -11.055 -0.250 0.325 0.00 0.00 +0.150 HD ATOM 63 O LIG 1 -9.391 2.390 -0.215 0.00 0.00 -0.274 OA BRANCH 61 64 ATOM 64 C LIG 1 -11.973 1.403 -0.655 0.00 0.00 +0.159 C BRANCH 64 65 ATOM 65 C LIG 1 -12.531 2.161 0.566 0.00 0.00 +0.231 C ATOM 66 O LIG 1 -13.362 1.709 1.347 0.00 0.00 -0.274 OA ATOM 67 N LIG 1 -11.926 3.363 0.811 0.00 0.00 -0.328 N ATOM 68 H LIG 1 -12.141 3.803 1.695 0.00 0.00 +0.145 HD ATOM 69 H LIG 1 -10.993 3.520 0.427 0.00 0.00 +0.145 HD ENDBRANCH 64 65 BRANCH 64 70 ATOM 70 C LIG 1 -13.005 0.467 -1.295 0.00 0.00 +0.034 C BRANCH 70 71 ATOM 71 C LIG 1 -13.901 1.153 -2.346 0.00 0.00 -0.015 C ATOM 72 C LIG 1 -14.778 2.261 -1.763 0.00 0.00 +0.007 C ATOM 73 C LIG 1 -14.784 0.108 -3.031 0.00 0.00 +0.007 C ENDBRANCH 70 71 ENDBRANCH 64 70 ENDBRANCH 61 64 ENDBRANCH 59 60 BRANCH 59 74 ATOM 74 C LIG 1 -8.827 0.298 2.249 0.00 0.00 +0.067 C BRANCH 74 75 ATOM 75 C LIG 1 -7.838 -0.485 3.088 0.00 0.00 -0.045 A ATOM 76 C LIG 1 -7.440 -1.784 2.742 0.00 0.00 +0.004 A ATOM 77 C LIG 1 -6.564 -2.502 3.561 0.00 0.00 +0.000 A ATOM 78 C LIG 1 -6.084 -1.937 4.740 0.00 0.00 +0.000 A ATOM 79 C LIG 1 -6.475 -0.649 5.097 0.00 0.00 +0.000 A ATOM 80 C LIG 1 -7.348 0.071 4.279 0.00 0.00 +0.004 A ENDBRANCH 74 75 ENDBRANCH 59 74 ENDBRANCH 56 59 ENDBRANCH 54 55 BRANCH 54 81 ATOM 81 C LIG 1 -4.638 1.035 -2.318 0.00 0.00 +0.043 C BRANCH 81 82 ATOM 82 C LIG 1 -4.031 -0.338 -2.620 0.00 0.00 +0.123 C BRANCH 82 83 ATOM 83 C LIG 1 -3.362 -0.388 -3.968 0.00 0.00 +0.305 C ATOM 84 O LIG 1 -2.328 -0.987 -4.224 0.00 0.00 -0.251 OA BRANCH 83 85 ATOM 85 O LIG 1 -4.047 0.236 -4.943 0.00 0.00 -0.481 OA ATOM 86 H LIG 1 -3.519 0.079 -5.752 0.00 0.00 +0.295 HD ENDBRANCH 83 85 ENDBRANCH 82 83 ENDBRANCH 81 82 ENDBRANCH 54 81 ENDBRANCH 51 54 ENDBRANCH 49 50 ENDBRANCH 46 49 ENDBRANCH 1 45 BRANCH 1 87 ATOM 87 C LIG 1 -0.036 -1.857 2.329 0.00 0.00 +0.141 C ATOM 88 C LIG 1 0.589 -0.992 3.417 0.00 0.00 +0.040 C BRANCH 87 89 ATOM 89 O LIG 1 -1.195 -2.507 2.873 0.00 0.00 -0.390 OA ATOM 90 H LIG 1 -0.869 -3.191 3.489 0.00 0.00 +0.210 HD ENDBRANCH 87 89 ENDBRANCH 1 87 TORSDOF 36